N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide

C28H31FN2O2 — CID 142924968

IUPACN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide
SMILESCC1C=Cc2c(C(=O)Nc3ccc(C(=O)N4CCCC5CCCCC54)cc3)ccc(F)c2C1
InChIInChI=1S/C28H31FN2O2/c1-18-8-13-22-23(14-15-25(29)24(22)17-18)27(32)30-21-11-9-20(10-12-21)28(33)31-16-4-6-19-5-2-3-7-26(19)31/h8-15,18-19,26H,2-7,16-17H2,1H3,(H,30,32)
InChIKeyHMWDLOVEVZDNMZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.08
Rot. Bonds3

About N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide

N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide (PubChem CID 142924968) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide
PubChem CID142924968
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide
SMILESCC1C=Cc2c(C(=O)Nc3ccc(C(=O)N4CCCC5CCCCC54)cc3)ccc(F)c2C1
InChIInChI=1S/C28H31FN2O2/c1-18-8-13-22-23(14-15-25(29)24(22)17-18)27(32)30-21-11-9-20(10-12-21)28(33)31-16-4-6-19-5-2-3-7-26(19)31/h8-15,18-19,26H,2-7,16-17H2,1H3,(H,30,32)
InChIKeyHMWDLOVEVZDNMZ-UHFFFAOYSA-N
XLogP6.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide with MolForge

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Related Compounds

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 142924998
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
CID 58707812
N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 26338627

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide?
The IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide (CID 142924968) is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide?
The canonical SMILES for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide is CC1C=Cc2c(C(=O)Nc3ccc(C(=O)N4CCCC5CCCCC54)cc3)ccc(F)c2C1.
What is the InChIKey of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide?
The InChIKey is HMWDLOVEVZDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-18-8-13-22-23(14-15-25(29)24(22)17-18)27(32)30-21-11-9-20(10-12-21)28(33)31-16-4-6-19-5-2-3-7-26(19)31/h8-15,18-19,26H,2-7,16-17H2,1H3,(H,30,32).
What are the key properties of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide?
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide is sourced from PubChem (CID 142924968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).